2-methyl-2-[methyl-(1-propylazepan-4-yl)amino]propanoic acid

C14H28N2O2 — CID 65077247

IUPAC2-methyl-2-[methyl-(1-propylazepan-4-yl)amino]propanoic acid
SMILESCCCN1CCCC(N(C)C(C)(C)C(=O)O)CC1
InChIInChI=1S/C14H28N2O2/c1-5-9-16-10-6-7-12(8-11-16)15(4)14(2,3)13(17)18/h12H,5-11H2,1-4H3,(H,17,18)
InChIKeyYZVYSONIHSXXSS-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.05
Rot. Bonds5

About 2-methyl-2-[methyl-(1-propylazepan-4-yl)amino]propanoic acid

2-methyl-2-[methyl-(1-propylazepan-4-yl)amino]propanoic acid (PubChem CID 65077247) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-methyl-2-[methyl-(1-propylazepan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-(1-propylazepan-4-yl)amino]propanoic acid
PubChem CID65077247
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name2-methyl-2-[methyl-(1-propylazepan-4-yl)amino]propanoic acid
SMILESCCCN1CCCC(N(C)C(C)(C)C(=O)O)CC1
InChIInChI=1S/C14H28N2O2/c1-5-9-16-10-6-7-12(8-11-16)15(4)14(2,3)13(17)18/h12H,5-11H2,1-4H3,(H,17,18)
InChIKeyYZVYSONIHSXXSS-UHFFFAOYSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,2,2-trimethyl-N-(1-propylpiperidin-4-yl)propanamide
CID 64590731
2-[(4-tert-butylcycloheptyl)-methylamino]-2-methylpropanoic acid
CID 65095103
tert-butyl N-methyl-N-(1-propylpiperidin-4-yl)carbamate
CID 63714385
3-[methyl-(1-propylpiperidin-4-yl)amino]-3-oxopropanoic acid
CID 62230268
N'-methyl-N'-(1-propylazepan-4-yl)ethane-1,2-diamine
CID 65077334
2-amino-N,2-dimethyl-N-(1-propylpiperidin-4-yl)butanamide
CID 79805082
2-methyl-2-[1-(1-propylpiperidin-4-yl)piperidin-3-yl]propanoic acid
CID 83198549
2-[cyclopentyl(methyl)amino]-2-methylbutanoic acid
CID 82238511
tetrakis(carbonofluoridic acid);tetrakis(1-propylpyrrolidine)
CID 173154701
4-[4-(dimethylamino)piperidin-1-yl]-2,2-dimethylbutanoic acid
CID 65248161
N'-ethyl-2,2-dimethyl-N'-(1-propylazepan-4-yl)propane-1,3-diamine
CID 79660581
N-methyl-N-[(3S)-1-propylpyrrolidin-3-yl]acetamide
CID 178115715

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-(1-propylazepan-4-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-(1-propylazepan-4-yl)amino]propanoic acid (CID 65077247) is 2-methyl-2-[methyl-(1-propylazepan-4-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-(1-propylazepan-4-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-(1-propylazepan-4-yl)amino]propanoic acid is CCCN1CCCC(N(C)C(C)(C)C(=O)O)CC1.
What is the InChIKey of 2-methyl-2-[methyl-(1-propylazepan-4-yl)amino]propanoic acid?
The InChIKey is YZVYSONIHSXXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-5-9-16-10-6-7-12(8-11-16)15(4)14(2,3)13(17)18/h12H,5-11H2,1-4H3,(H,17,18).
What are the key properties of 2-methyl-2-[methyl-(1-propylazepan-4-yl)amino]propanoic acid?
2-methyl-2-[methyl-(1-propylazepan-4-yl)amino]propanoic acid has a molecular weight of 256.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-(1-propylazepan-4-yl)amino]propanoic acid is sourced from PubChem (CID 65077247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).